CID 3076725

9-thia-1,3,6,8-tetrazatricyclo(4.3.1.1(sup 3,8))undecane, 4,4-dimethyl-, 9,9-dioxide

Structural Information

Molecular Formula
C8H16N4O2S
SMILES
CC1(CN2CN3CN1CN(C2)S3(=O)=O)C
InChI
InChI=1S/C8H16N4O2S/c1-8(2)3-9-4-11-6-10(8)7-12(5-9)15(11,13)14/h3-7H2,1-2H3
InChIKey
BUJNIGVYJGIMGG-UHFFFAOYSA-N
Compound name
4,4-dimethyl-9lambda6-thia-1,3,6,8-tetrazatricyclo[4.3.1.13,8]undecane 9,9-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.0994 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.10668 160.8
[M+Na]+ 255.08862 171.2
[M-H]- 231.09212 157.6
[M+NH4]+ 250.13322 180.4
[M+K]+ 271.06256 166.7
[M+H-H2O]+ 215.09666 155.4
[M+HCOO]- 277.09760 162.7
[M+CH3COO]- 291.11325 168.7
[M+Na-2H]- 253.07407 170.4
[M]+ 232.09885 163.1
[M]- 232.09995 163.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.